Molecular property and bio-activity scores of ten essential oil constituents present in Ocimum sanctum leaves were predicted using molinspiration software. For all the essential oil compounds, miLog P values were found to be <5 for compound 1-7 indicated their good permeability across the cell membrane and compound 8-10 shows miLog P values > 5 this shows these compounds were not easily permeable across the cell membrane. TPSA in the range of 0.00 -66.76 (well below 160Å2) and n violations= 1 or 0, molecular mass <500, n rotb < 5 [10], N0 of hydrogen bond donors ? 5 (the sum of OHs and NHs), No of hydrogen bond acceptor ? 10 (The sum of Os and Ns) were observed for these compounds. This indicate that these compounds were found to obey Lipinski’s rule and can easily bind to receptor and were taken further for the calculation of bioactivity score by calculating the activity score of GPCR ligand, ion channel modulator, nuclear receptor ligand, kinase inhibitor, protease inhibitor and enzyme inhibitor.